3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate

• ChemBase编号: 304028
• 分子式: C22H16O9
• 平均质量: 424.35704
• 单一同位素质量: 424.07943209
• SMILES: c1(c(cc2c(c1)c1c(o2)c(c(c(c1OC(=O)C)OC(=O)C)c1ccc(cc1)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1c(OC(=O)C)c(OC(=O)C)c2c(c1O)oc1c2cc(c(c1)O)O
• InChI: InChI=1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3
• InChIKey: YJCDGKMVAYETOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate
• IUPAC传统名: 3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate
• 别名: 1,2-Diacetoxy-4,7,8- trihydroxy-3-(4-hydroxyphenyl)dibenzofuran

登记号

• CAS号: 146905-24-0

理论计算性质

• Acid pKa: 7.5335336
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.794762
• LogD (pH = 7.4): 2.5580938
• Log P: 2.7987332
• 摩尔折射率: 106.5514 cm^3
• 极化性: 44.453667 Å^3
• 极化表面积: 146.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder